4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine

C9H15F3N4 — CID 115727210

IUPAC4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine
SMILESCC(CCn1cncn1)NCCC(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-8(14-4-3-9(10,11)12)2-5-16-7-13-6-15-16/h6-8,14H,2-5H2,1H3
InChIKeyDDFLJPLLGMGVRP-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.60
Rot. Bonds6

About 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine

4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine (PubChem CID 115727210) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine
PubChem CID115727210
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine
SMILESCC(CCn1cncn1)NCCC(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-8(14-4-3-9(10,11)12)2-5-16-7-13-6-15-16/h6-8,14H,2-5H2,1H3
InChIKeyDDFLJPLLGMGVRP-UHFFFAOYSA-N
XLogP1.60
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-7-(trifluoromethyl)-4H,5H,6H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 659492
4-(1H-1,2,4-triazol-1-yl)butan-2-amine
CID 43118947
1-(1,1,1-Trifluoropentan-2-yl)-1,2,4-triazole
CID 89114464
3,3,3-trifluoro-N-methyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156563568
3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156563625
Ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156801772
N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine;molecular hydrogen
CID 156801813
(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 744110
(5R,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 744111
(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 744112
(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 744113
3,3,3-trifluoro-2-(1H-1,2,4-triazol-1-yl)propan-1-amine
CID 43752772

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine (CID 115727210) is 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine is CC(CCn1cncn1)NCCC(F)(F)F.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine?
The InChIKey is DDFLJPLLGMGVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-8(14-4-3-9(10,11)12)2-5-16-7-13-6-15-16/h6-8,14H,2-5H2,1H3.
What are the key properties of 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine?
4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine has a molecular weight of 236.24 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoropropyl)butan-2-amine is sourced from PubChem (CID 115727210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).